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PUBCHEM-ZINC06403744

 MMsINC code: MMs03708355
Type: Neutral
Formula: C23H29N3O3
SMILES:   O(CCCCC1CCN(C=C1)c1nnc(cc1)C)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C23H29N3O3/c1-3-28-23(27)20-8-10-21(11-9-20)29-17-5-4-6-19-13-15-26(16-14-19)22-12-7-18(2)24-25-22/h7-13,15,19H,3-6,14,16-17H2,1-2H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=95.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -4.5237  SlogP: 4.55102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249199  Sterimol/B1: 2.25355  Sterimol/B2: 2.87866  Sterimol/B3: 4.85162
  Sterimol/B4: 7.44145  Sterimol/L: 24.9076 
 
 Surface and Volume Properties
  Accessible surface: 747.972  Positive charged surface: 500.437  Negative charged surface: 247.535  Volume: 401.125
  Hydrophobic surface: 625.824  Hydrophilic surface: 122.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.